Slide 38 of 42
A ěsignature-designedî inhibitor was created by manually docking the selected fragments (surfaces were generated for the fragments, and these were visualized along with the ray traces). Fragments were hooked to the framework using the dreaded ěchemical in
Note that this cannot be a good inhibitor - the inositol bristles with hydroxyls, and yet is destined for a hydrophobic pocket! Other hydrogen bonding possibilities are missed.